methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C26H25Cl2F3N2O7 — CID 24892315

IUPACmethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24Cl2N2O5.C2HF3O2/c1-5-28-21(29)18-19(22(28)30)24(2,23(31)33-4)27-20(18)13-6-8-14(17(11-13)32-3)12-7-9-15(25)16(26)10-12;3-2(4,5)1(6)7/h6-11,18-20,27H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyBYAWEZSVKXBNIS-WRCDMPKQSA-N
MW605.39 g/mol
LogP4.50
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892315) has the molecular formula C26H25Cl2F3N2O7 and a molecular weight of 605.39 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892315
Molecular FormulaC26H25Cl2F3N2O7
Molecular Weight605.39 g/mol
Exact Mass604.10
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24Cl2N2O5.C2HF3O2/c1-5-28-21(29)18-19(22(28)30)24(2,23(31)33-4)27-20(18)13-6-8-14(17(11-13)32-3)12-7-9-15(25)16(26)10-12;3-2(4,5)1(6)7/h6-11,18-20,27H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1
InChIKeyBYAWEZSVKXBNIS-WRCDMPKQSA-N
XLogP4.50
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892315) is methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BYAWEZSVKXBNIS-WRCDMPKQSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5.C2HF3O2/c1-5-28-21(29)18-19(22(28)30)24(2,23(31)33-4)27-20(18)13-6-8-14(17(11-13)32-3)12-7-9-15(25)16(26)10-12;3-2(4,5)1(6)7/h6-11,18-20,27H,5H2,1-4H3;(H,6,7)/t18-,19-,20-,24-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 605.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).